sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid

C34H63NaO11S2 — CID 173041819

IUPACsodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid
SMILESCCCCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C34H62O11S2.Na.H/c1-3-5-7-9-11-13-15-17-19-29(46(35,36)37)31(21-25-41-31)33(23-27-43-33)45-34(24-28-44-34)32(22-26-42-32)30(47(38,39)40)20-18-16-14-12-10-8-6-4-2;;/h29-30H,3-28H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;+1;-1
InChIKeyLMKZLUNFPYEYFH-UHFFFAOYSA-N
MW734.99 g/mol
LogP4.25
Rot. Bonds26

About sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid

sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid (PubChem CID 173041819) has the molecular formula C34H63NaO11S2 and a molecular weight of 734.99 g/mol. Its IUPAC name is sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid
PubChem CID173041819
Molecular FormulaC34H63NaO11S2
Molecular Weight734.99 g/mol
Exact Mass734.37
IUPAC Namesodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid
SMILESCCCCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C34H62O11S2.Na.H/c1-3-5-7-9-11-13-15-17-19-29(46(35,36)37)31(21-25-41-31)33(23-27-43-33)45-34(24-28-44-34)32(22-26-42-32)30(47(38,39)40)20-18-16-14-12-10-8-6-4-2;;/h29-30H,3-28H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;+1;-1
InChIKeyLMKZLUNFPYEYFH-UHFFFAOYSA-N
XLogP4.25
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid with MolForge

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Related Compounds

sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid
CID 173041794
azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
CID 173007559
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
sodium;hydride;sulfuric acid;undecane
CID 172996516
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid (CID 173041819) is sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid is CCCCCCCCCCC(C1(C2(OC3(C4(C(CCCCCCCCCC)S(=O)(=O)O)CCO4)CCO3)CCO2)CCO1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid?
The InChIKey is LMKZLUNFPYEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O11S2.Na.H/c1-3-5-7-9-11-13-15-17-19-29(46(35,36)37)31(21-25-41-31)33(23-27-43-33)45-34(24-28-44-34)32(22-26-42-32)30(47(38,39)40)20-18-16-14-12-10-8-6-4-2;;/h29-30H,3-28H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;+1;-1.
What are the key properties of sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid?
sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid has a molecular weight of 734.99 g/mol, XLogP of 4.25, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid is sourced from PubChem (CID 173041819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).